# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/989169ed-c0d5-4fce-8242-4ca78fb9288e/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Pr3Sb4Au3 / I-43d (220) / materials id 861503](https://mdr.nims.go.jp/datasets/f0804447-c724-4273-9e96-0452700eeaae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.925900     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Pr Sb Au   1.0     9.9969640999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9969640999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9969640999999996 Pr Sb Au  12  16  12Direct   0.8750000000000000  0.5000000000000000  0.7500000000000000   0.6250000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.8750000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.8750000000000000   0.2500000000000000  0.6250000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.3750000000000000  0.0000000000000000  0.2500000000000000   0.1250000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.3750000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.3750000000000000   0.7500000000000000  0.1250000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.5864443600000000  0.5864443600000000  0.5864443600000000   0.4135556400000000  0.9135556400000000  0.5864443600000000   0.5864443600000000  0.4135556400000000  0.9135556400000000   0.9135556400000000  0.5864443600000000  0.4135556400000000   0.8364443600000000  0.8364443600000000  0.8364443600000000   0.6635556400000000  0.1635556400000000  0.3364443600000000   0.1635556400000000  0.3364443600000000  0.6635556400000000   0.3364443600000000  0.6635556400000000  0.1635556400000000   0.0864443600000000  0.0864443600000000  0.0864443600000000   0.9135556400000000  0.4135556400000000  0.0864443600000000   0.0864443600000000  0.9135556400000000  0.4135556400000000   0.4135556400000000  0.0864443600000000  0.9135556400000000   0.3364443600000000  0.3364443600000000  0.3364443600000000   0.1635556400000000  0.6635556400000000  0.8364443600000000   0.6635556400000000  0.8364443600000000  0.1635556400000000   0.8364443600000000  0.1635556400000000  0.6635556400000000   0.8750000000000000  0.0000000000000000  0.2500000000000000   0.6250000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.8750000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.8750000000000000   0.7500000000000000  0.6250000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.6250000000000000   0.3750000000000000  0.5000000000000000  0.7500000000000000   0.1250000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.3750000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.3750000000000000   0.2500000000000000  0.1250000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.1250000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.925900     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000